EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8S52KR0L58
EPA CompTox	DTXSID60925967

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8S52KR0L58

EPA CompTox

DTXSID60925967


InChI Key	XEQLFNPSYWZPOW-NUOYRARPSA-N
Smiles	NCC[C@@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H]1O
InChI	InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21+/m0/s1

InChI Key

XEQLFNPSYWZPOW-NUOYRARPSA-N

Smiles

NCC[C@@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H]1O

InChI

InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21+/m0/s1

Property Name	Value
Molecular Formula	C21H41N5O12
Molecular Weight	555.28
AlogP	-6.94
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	12.0
Number of Rotational Bond	10.0
Polar Surface Area	315.2
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C21H41N5O12

Molecular Weight

555.28

AlogP

-6.94

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

12.0

Number of Rotational Bond

10.0

Polar Surface Area

315.2

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	12772-35-9
NORMAN SUSDAT
FDA SRS	8S52KR0L58

Resources

Reference

CAS NUMBER

12772-35-9

NORMAN SUSDAT

FDA SRS

8S52KR0L58

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BUTIROSIN

Structure

Physicochemical Descriptors

Cross References